N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(4-fluoro-2-methylbenzenesulfonamido)acetamide

• ChemBase ID: 791427
• Molecular Formular: C15H20FN3O4S
• Molecular Mass: 357.4004032
• Monoisotopic Mass: 357.11585536
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)CNS(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C15H20FN3O4S/c1-3-19-9-12(7-15(19)21)18-14(20)8-17-24(22,23)13-5-4-11(16)6-10(13)2/h4-6,12,17H,3,7-9H2,1-2H3,(H,18,20)
• InChIKey: GNIIDBCULGIDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(4-fluoro-2-methylbenzenesulfonamido)acetamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(4-fluoro-2-methylbenzenesulfonamido)acetamide
• Synonyms: N~1~-(1-ethyl-5-oxopyrrolidin-3-yl)-N~2~-[(4-fluoro-2-methylphenyl)sulfonyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.938714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.045765646
• LogD (pH = 7.4): -0.046862803
• Log P: -0.04575162
• Molar Refractivity: 86.0231 cm^3
• Polarizability: 33.622192 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.13
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5